| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | ROTATING ANODE |
Source details _diffrn_source.type | RIGAKU MICROMAX-007 HF |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2019-03-21 |
Detector _diffrn_detector.type | RIGAKU SATURN 944 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54178 |
| Software | |
Data reduction _software.classification | HKL-2000 (v714) |
Data scaling _software.classification | SCALEPACK |
Phasing _software.classification | CNS (1.3) |
Refinement _software.classification | CNS (v1.3) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 42.302 41.331 72.234 90.00 104.35 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54178 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 35.588 | 35.588 | 1.510 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.478 | 4.020 | 1.478 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.055 | 0.024 | 0.368 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.063 | 0.026 | 0.442 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.030 | 0.011 | 0.239 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 39321 | 2134 | 1608 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 19.90 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.6 | 99.8 | 80.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.9 | 5.4 | 2.8 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.999 | 0.822 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6YQU |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-04-18 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 35.6 - 1.478 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1741 / 0.1928 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | 6EQU |